MMsINC Database Search


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MMsINC code: MMs00195935

Type: Neutral
Formula: C₂₁H₁₄N₄O₅

SMILES:

o1c(nnc1-c1occc1)-c1cc(NC(=O)\C=C\c2ccc([N+](=O)[O-])cc2)ccc
1

InChI:

InChI=1/C21H14N4O5/c26-19(11-8-14-6-9-17(10-7-14)25(27)28)22-16-4-1-3-15(13-16)20-23-24-21(30-20)18-5-2-12-29-18/h1-13H,(H,22,26)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.427 kcal/mol

Physical Properties
Molecular Weight: 402.366 g/mol	logS: -8.87106	SlogP: 4.5567	Reactive groups: 0

Topological Properties
Globularity: 0.00845662	Sterimol/B1: 2.22657	Sterimol/B2: 2.56108	Sterimol/B3: 3.39648
Sterimol/B4: 7.57313	Sterimol/L: 24.1862

Surface and Volume Properties
Accessible surface: 682.379	Positive charged surface: 294.248	Negative charged surface: 388.131	Volume: 355.625
Hydrophobic surface: 473.544	Hydrophilic surface: 208.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.